Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Alizarin cyanin bbs free acid
O=C1c2c(O)c(O)c(S(=O)(=O)O)c(O)c2C(=O)c2c(O)c(O)c(S(=O)(=O)O)c(O)c21
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
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O=c1c(S(=O)(=O)O)c(O)c2c(=O)c3c(O)c(O)c(S(=O)(=O)O)c(O)c3c(=O)c=2c1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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O=c1c2c(c(=O)c3c(=O)c(=O)c(S(=O)(=O)O)c(O)c1=3)C(O)=C(S(=O)(=O)O)C1(O)OC21O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 3
Show metabolites
O=C1C(=O)C(S(=O)(=O)O)=C(O)C2=C1C(=O)C1=C(C2O)C2(O)OC2(O)C(S(=O)(=O)O)=C1O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
gsh
protein
cyanide
dna
Generation 4
Select a metabolite to form the next generation.
dna
Probability 0.06
0.06
glutathionation
Probability 0.04
0.04
protein
Probability 0.02
0.02
dna
Probability 0.02
0.02
glutathionation
Probability 0.01
0.01
Showing 5 of 8 metabolites
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